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	hartrees
Energy at 0K	-226.296123
Energy at 298.15K	-226.302124
HF Energy	-226.296123
Nuclear repulsion energy	163.271329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3534	72.06
2	A'	3265	3162	1.47
3	A'	3246	3143	2.74
4	A'	3231	3129	4.35
5	A'	1563	1513	5.46
6	A'	1478	1431	5.93
7	A'	1427	1381	11.69
8	A'	1378	1335	4.28
9	A'	1275	1235	2.18
10	A'	1176	1138	0.12
11	A'	1144	1108	17.19
12	A'	1059	1026	7.56
13	A'	1045	1012	35.66
14	A'	931	901	4.59
15	A'	914	885	10.84
16	A"	895	867	5.03
17	A"	844	817	11.04
18	A"	759	735	86.36
19	A"	691	669	21.13
20	A"	636	616	0.22
21	A"	530	513	46.59

Atom	x (Å)	y (Å)
H1	2.101	0.726
C2	1.109	0.305
H3	1.262	-1.894
C4	0.665	-0.999
H5	-1.480	-1.679
C6	-0.747	-0.887
N7	-1.142	0.378
H8	-0.047	2.090
N9	0.000	1.085

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0782	2.7515	2.2449	4.3141	3.2734	3.2620	2.5445	2.1316
C2	1.0782		2.2045	1.3772	3.2617	2.2056	2.2521	2.1263	1.3556
H3	2.7515	2.2045		1.0768	2.7509	2.2478	3.3081	4.1934	3.2355
C4	2.2449	1.3772	1.0768		2.2500	1.4159	2.2712	3.1691	2.1868
H5	4.3141	3.2617	2.7509	2.2500		1.0794	2.0845	4.0318	3.1353
C6	3.2734	2.2056	2.2478	1.4159	1.0794		1.3249	3.0575	2.1085
N7	3.2620	2.2521	3.3081	2.2712	2.0845	1.3249		2.0318	1.3432
H8	2.5445	2.1263	4.1934	3.1691	4.0318	3.0575	2.0318		1.0058
N9	2.1316	1.3556	3.2355	2.1868	3.1353	2.1085	1.3432	1.0058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.829	H1	C2	N9	121.871
C2	C4	H3	127.449	C2	C4	C6	104.296
C2	N9	N7	113.117	C2	N9	H8	127.818
H3	C4	C6	128.255	C4	C2	N9	106.300
C4	C6	H5	128.252	C4	C6	N7	111.874
H5	C6	N7	119.874	C6	N7	N9	104.414
N7	N9	H8	119.065

All results from a given calculation for C₃H₄N₂ (1H-Pyrazole)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.097
2	C	-0.062
3	H	0.099
4	C	-0.180
5	H	0.094
6	C	-0.055
7	N	-0.191
8	H	0.164
9	N	0.034

	x	y	z	Total
	2.052	0.902	0.000	2.241
CHELPG
AIM
ESP

	x	y	z
x	7.667	0.256	0.000
y	0.256	7.769	0.000
z	0.000	0.000	3.950

<r²>	79.884
(<r²>)^1/2	8.938

All results from a given calculation for C3H4N2 (1H-Pyrazole)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Pyrazole)